methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate

C25H21NO5S — CID 135416719

IUPACmethyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)cc2OC)S/C1=N\c1cccc2ccccc12
InChIInChI=1S/C25H21NO5S/c1-29-17-12-11-16(20(14-17)30-2)13-21-23(27)22(25(28)31-3)24(32-21)26-19-10-6-8-15-7-4-5-9-18(15)19/h4-14,27H,1-3H3/b21-13?,26-24-
InChIKeyPGKRPBGOWIUHEW-JOSZCPNPSA-N
MW447.51 g/mol
LogP5.66
Rot. Bonds5

About methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate

methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate (PubChem CID 135416719) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
PubChem CID135416719
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Namemethyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)cc2OC)S/C1=N\c1cccc2ccccc12
InChIInChI=1S/C25H21NO5S/c1-29-17-12-11-16(20(14-17)30-2)13-21-23(27)22(25(28)31-3)24(32-21)26-19-10-6-8-15-7-4-5-9-18(15)19/h4-14,27H,1-3H3/b21-13?,26-24-
InChIKeyPGKRPBGOWIUHEW-JOSZCPNPSA-N
XLogP5.66
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136350
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136213
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126
methyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136225
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940210
ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135924770
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135903650
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
The IUPAC name of methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate (CID 135416719) is methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(OC)cc2OC)S/C1=N\c1cccc2ccccc12.
What is the InChIKey of methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
The InChIKey is PGKRPBGOWIUHEW-JOSZCPNPSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-29-17-12-11-16(20(14-17)30-2)13-21-23(27)22(25(28)31-3)24(32-21)26-19-10-6-8-15-7-4-5-9-18(15)19/h4-14,27H,1-3H3/b21-13?,26-24-.
What are the key properties of methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate is sourced from PubChem (CID 135416719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).